2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol

C15H22N2O3 — CID 171284684

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
SMILESOc1cc(O)c([C@H](CC2CC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C15H22N2O3/c18-11-8-13(19)15(14(20)9-11)12(7-10-1-2-10)17-5-3-16-4-6-17/h8-10,12,16,18-20H,1-7H2/t12-/m0/s1
InChIKeyZWCWNJPHDQRXCX-LBPRGKRZSA-N
MW278.35 g/mol
LogP1.55
Rot. Bonds4

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol (PubChem CID 171284684) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
PubChem CID171284684
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
SMILESOc1cc(O)c([C@H](CC2CC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C15H22N2O3/c18-11-8-13(19)15(14(20)9-11)12(7-10-1-2-10)17-5-3-16-4-6-17/h8-10,12,16,18-20H,1-7H2/t12-/m0/s1
InChIKeyZWCWNJPHDQRXCX-LBPRGKRZSA-N
XLogP1.55
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298785
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3-diol;dihydrochloride
CID 171273867
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine
CID 171169981
4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285197

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol (CID 171284684) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol is Oc1cc(O)c([C@H](CC2CC2)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol?
The InChIKey is ZWCWNJPHDQRXCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-11-8-13(19)15(14(20)9-11)12(7-10-1-2-10)17-5-3-16-4-6-17/h8-10,12,16,18-20H,1-7H2/t12-/m0/s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol has a molecular weight of 278.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol is sourced from PubChem (CID 171284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).